ID: ALA5270332

Max Phase: Preclinical

Molecular Formula: C13H17ClN2O4S

Molecular Weight: 332.81

Representations

Canonical SMILES:  NS(=O)(=O)c1cc(C(=O)O)c(NC2CCCCC2)cc1Cl

Standard InChI:  InChI=1S/C13H17ClN2O4S/c14-10-7-11(16-8-4-2-1-3-5-8)9(13(17)18)6-12(10)21(15,19)20/h6-8,16H,1-5H2,(H,17,18)(H2,15,19,20)

Standard InChI Key:  JXSLMQFFIVWHGV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 332.81

Molecular Weight (Monoisotopic): 332.0598

AlogP: 2.43

#Rotatable Bonds: 4

Polar Surface Area: 109.49

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.28

CX Basic pKa: 0.42

CX LogP: 2.76

CX LogD: -0.22

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -1.31

References

1. Newton E, Starcovic SA, Menze M, Konkle ME, Long TE, Hazlehurst LA, Huber JD, Robart AR, Geldenhuys WJ..  (2023)  Development of a fluorescence screening assay for binding partners of the iron-sulfur mitochondrial protein mitoNEET.,  89  [PMID:37137430] [10.1016/j.bmcl.2023.129310]

Source

Source(1):

• Scientific Literature